(4Z)-6-bromanyl-4-[[(4-butoxy-3-oxidanyl-phenyl)methylamino]methylidene]isoquinoline-1,3-dione

Systemtic Name: (4Z)-6-bromanyl-4-[[(4-butoxy-3-oxidanyl-phenyl)methylamino]methylidene]isoquinoline-1,3-dione Openeye Name: (4Z)-6-bromo-4-[[(4-butoxy-3-hydroxy-phenyl)methylamino]methylene]isoquinoline-1,3-dione CAS Name: (4Z)-6-bromo-4-[[(4-butoxy-3-hydroxyphenyl)methylamino]methylidene]isoquinoline-1,3-dione IUPAC Name: (4Z)-6-bromo-4-[[(4-butoxy-3-hydroxyphenyl)methylamino]methylidene]isoquinoline-1,3-dione Traditional Name: (4Z)-6-bromo-4-[[(4-butoxy-3-hydroxy-benzyl)amino]methylene]isoquinoline-1,3-quinone Formula: C21H21BrN2O4 MolecularWeight: 445.30644

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)CNC=C2C3=C(C=CC(=C3)Br)C(=O)NC2=O)O

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)CN/C=C\2/C3=C(C=CC(=C3)Br)C(=O)NC2=O)O

InChI

InChI=1S/C21H21BrN2O4/c1-2-3-8-28-19-7-4-13(9-18(19)25)11-23-12-17-16-10-14(22)5-6-15(16)20(26)24-21(17)27/h4-7,9-10,12,23,25H,2-3,8,11H2,1H3,(H,24,26,27)/b17-12-